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CAS 687626-25-1 Cy3.5 DiSE(tetra SO3) molecular structure lightbox
CAS RN: 687626-25-1

Cy3.5 DiSE(tetra SO3)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251109 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS687626-25-1
  • Purity/Analytical Methods: >99.0%
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687626-25-1 / (2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(Z)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate

Standard CAS: 687626-25-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
687626-25-1
Multi CAS
Yes
Molecular Formula
C51H54N4O20S4
Molecular Weight
1171.300000
Exact Mass
1170.221425
InChI
InChI=1S/C51H54N4O20S4/c1-50(2)40(52(24-9-5-7-14-46(60)74-54-42(56)20-21-43(54)57)36-18-16-32-34(48(36)50)26-30(76(62,63)64)28-38(32)78(68,69)70)12-11-13-41-51(3,4)49-35-27-31(77(65,66)67)29-39(79(71,72)73)33(35)17-19-37(49)53(41)25-10-6-8-15-47(61)75-55-44(58)22-23-45(55)59/h11-13,16-19,26-29H,5-10,14-15,20-25H2,1-4H3,(H3-,62,63,64,65,66,67,68,69,70,71,72,73)
InChIKey
USIATRQVIRQFLY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
79
Aromatic heavy atom count
20
Fraction Csp3
0.39
Rotatable bonds
20
H-bond acceptors
18
H-bond donors
3
Molar refractivity
277.01
TPSA
353.92

LogP / Solubility

WLOGP
5.59
MLOGP
5.03
XLogP3
3
Consensus LogP
4.54
Log S (ESOL)
-9.49
Class (ESOL)
Insoluble
Log S (Ali)
-13.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.9

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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